4-[3-fluoro-4-(1,2,4-oxadiazol-3-yl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide

C23H20FN5O4 — CID 24768022

IUPAC4-[3-fluoro-4-(1,2,4-oxadiazol-3-yl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
SMILESCn1ccc(NC(=O)c2cc(Oc3ccc(-c4ncon4)c(F)c3)c3c(c2)OC(C)(C)C3)n1
InChIInChI=1S/C23H20FN5O4/c1-23(2)11-16-18(32-14-4-5-15(17(24)10-14)21-25-12-31-28-21)8-13(9-19(16)33-23)22(30)26-20-6-7-29(3)27-20/h4-10,12H,11H2,1-3H3,(H,26,27,30)
InChIKeyAIKXYHOHPLRZEQ-UHFFFAOYSA-N
MW449.44 g/mol
LogP4.37
Rot. Bonds5

About 4-[3-fluoro-4-(1,2,4-oxadiazol-3-yl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide

4-[3-fluoro-4-(1,2,4-oxadiazol-3-yl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide (PubChem CID 24768022) has the molecular formula C23H20FN5O4 and a molecular weight of 449.44 g/mol. Its IUPAC name is 4-[3-fluoro-4-(1,2,4-oxadiazol-3-yl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide.

Molecular Properties

Compound Name4-[3-fluoro-4-(1,2,4-oxadiazol-3-yl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
PubChem CID24768022
Molecular FormulaC23H20FN5O4
Molecular Weight449.44 g/mol
Exact Mass449.15
IUPAC Name4-[3-fluoro-4-(1,2,4-oxadiazol-3-yl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
SMILESCn1ccc(NC(=O)c2cc(Oc3ccc(-c4ncon4)c(F)c3)c3c(c2)OC(C)(C)C3)n1
InChIInChI=1S/C23H20FN5O4/c1-23(2)11-16-18(32-14-4-5-15(17(24)10-14)21-25-12-31-28-21)8-13(9-19(16)33-23)22(30)26-20-6-7-29(3)27-20/h4-10,12H,11H2,1-3H3,(H,26,27,30)
InChIKeyAIKXYHOHPLRZEQ-UHFFFAOYSA-N
XLogP4.37
TPSA104.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(1,2,4-oxadiazol-3-yl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
The IUPAC name of 4-[3-fluoro-4-(1,2,4-oxadiazol-3-yl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide (CID 24768022) is 4-[3-fluoro-4-(1,2,4-oxadiazol-3-yl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide.
What is the SMILES notation for 4-[3-fluoro-4-(1,2,4-oxadiazol-3-yl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
The canonical SMILES for 4-[3-fluoro-4-(1,2,4-oxadiazol-3-yl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide is Cn1ccc(NC(=O)c2cc(Oc3ccc(-c4ncon4)c(F)c3)c3c(c2)OC(C)(C)C3)n1.
What is the InChIKey of 4-[3-fluoro-4-(1,2,4-oxadiazol-3-yl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
The InChIKey is AIKXYHOHPLRZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O4/c1-23(2)11-16-18(32-14-4-5-15(17(24)10-14)21-25-12-31-28-21)8-13(9-19(16)33-23)22(30)26-20-6-7-29(3)27-20/h4-10,12H,11H2,1-3H3,(H,26,27,30).
What are the key properties of 4-[3-fluoro-4-(1,2,4-oxadiazol-3-yl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
4-[3-fluoro-4-(1,2,4-oxadiazol-3-yl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide has a molecular weight of 449.44 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(1,2,4-oxadiazol-3-yl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide is sourced from PubChem (CID 24768022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).